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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016330
loop_
_publ_author_name
'Hawthorne, F. C.'
'Simmons, W. B.'
_publ_section_title
;
 The crystal structure of zigrasite, MgZr(PO4)2(H2O)4,
 a heteropolyhedral framework structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              567
_journal_page_last               575
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Newry, Oxford County, Maine, USA'
_chemical_formula_sum            'H8 Mg O12 P2 Zr'
_chemical_name_mineral           Zigrasite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.348
_cell_angle_beta                 91.534
_cell_angle_gamma                90.512
_cell_length_a                   5.3049
_cell_length_b                   9.3372
_cell_length_c                   9.6282
_cell_volume                     472.790
_database_code_amcsd             0014605
_exptl_crystal_density_diffrn    2.652
_[local]_cod_chemical_formula_sum_orig 'Zr P2 Mg O12 H8'
_cod_database_code               9016330
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zr 0.00537 0.00899 0.00943 -0.00084 -0.00038 0.00079
P(1) 0.01040 0.01440 0.01370 -0.00100 -0.00050 0.00160
P(2) 0.01020 0.01320 0.01330 -0.00130 -0.00030 0.00140
Mg(1) 0.01260 0.02900 0.01390 -0.00300 -0.00100 0.00300
Mg(2) 0.01790 0.02420 0.01680 -0.00020 -0.00170 0.00040
O(1) 0.02250 0.02090 0.02800 -0.00040 0.00060 0.00730
O(2) 0.01730 0.02720 0.01400 0.00200 -0.00050 0.00100
O(3) 0.01650 0.02170 0.02050 0.00550 0.00250 0.00260
O(4) 0.01590 0.02540 0.02540 -0.00620 -0.00350 -0.00140
O(5) 0.01690 0.02330 0.02480 0.00350 0.00400 -0.00030
O(6) 0.01360 0.02860 0.01450 -0.00320 -0.00090 0.00430
O(7) 0.01620 0.02220 0.02130 -0.00560 -0.00320 0.00210
O(8) 0.02140 0.01440 0.02470 -0.00350 -0.00420 0.00540
O(9) 0.01600 0.03560 0.02180 -0.00260 0.00060 0.00140
O(10) 0.02980 0.03050 0.03330 -0.00920 -0.00130 0.00640
O(11) 0.02210 0.03120 0.03000 0.00120 0.00390 0.00560
O(12) 0.03540 0.03090 0.02700 0.00950 -0.00310 0.00180
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr 0.25362 0.74773 0.49040 0.00794
P(1) 0.26500 0.45008 0.68108 0.01290
P(2) 0.23232 0.06111 0.32252 0.01230
Mg(1) 0.00000 0.00000 0.00000 0.01850
Mg(2) 0.50000 0.50000 0.00000 0.01990
O(1) 0.31390 0.59030 0.61810 0.02340
O(2) 0.24020 0.48460 0.83890 0.01970
O(3) 0.48450 0.34580 0.64750 0.01950
O(4) 0.02200 0.37650 0.61760 0.02280
O(5) 0.00480 0.15460 0.36860 0.02190
O(6) 0.25390 0.05570 0.16410 0.01880
O(7) 0.47200 0.12730 0.39590 0.02010
O(8) 0.19090 -0.09290 0.36000 0.02000
O(9) 0.27100 0.87010 0.89350 0.02470
O(10) 0.13770 0.16310 0.89470 0.03100
O(11) 0.23050 0.39420 0.11490 0.02750
O(12) 0.34670 0.68780 0.08190 0.03130
H(1) 0.43600 0.91200 0.87700 0.08400
H(2) 0.20300 0.81900 0.80500 0.08400
H(3) 0.13500 0.26000 0.94700 0.08400
H(4) 0.11200 0.15600 0.79300 0.08400
H(5) 0.07500 0.44900 0.13300 0.08400
H(6) 0.27300 0.36000 0.20500 0.08400
H(7) 0.32000 0.76400 0.02200 0.08400
H(8) 0.42000 0.71700 0.17600 0.08400
_journal_paper_doi 10.1180/minmag.2010.074.3.567